Lines Matching refs:bf_z

358   bf_z.clear();  in free()
443 double gz=grho(2,ip)=2.0*arma::dot(Pv.col(ip),bf_z.col(ip)); in update_density()
458 Pv_z=P*bf_z; in update_density()
467 double gradz(arma::dot(Pv_z.col(ip),bf_z.col(ip))); in update_density()
481 Pv_z=P*bf_z; in update_density()
488 double gradz(arma::dot(Pv_z.col(ip),bf_z.col(ip))); in update_density()
501 Pv_z=P*bf_z; in update_density()
510 double gradz(arma::dot(Pv_z.col(ip),bf_z.col(ip))); in update_density()
556 double gaz=grho(2,ip)=2.0*arma::dot(Pav.col(ip),bf_z.col(ip)); in update_density()
560 double gbz=grho(5,ip)=2.0*arma::dot(Pbv.col(ip),bf_z.col(ip)); in update_density()
580 Pav_z=Pa*bf_z; in update_density()
584 Pbv_z=Pb*bf_z; in update_density()
595 double gradaz=arma::dot(Pav_z.col(ip),bf_z.col(ip)); in update_density()
600 double gradbz=arma::dot(Pbv_z.col(ip),bf_z.col(ip)); in update_density()
614 double gradaz=arma::dot(Pav_z.col(ip),bf_z.col(ip)); in update_density()
619 double gradbz=arma::dot(Pbv_z.col(ip),bf_z.col(ip)); in update_density()
634 double gradaz=arma::dot(Pav_z.col(ip),bf_z.col(ip)); in update_density()
639 double gradbz=arma::dot(Pbv_z.col(ip),bf_z.col(ip)); in update_density()
680 arma::cx_rowvec Cv_z=arma::strans(C)*bf_z; in update_density()
1586 …t & bf, const arma::mat & bf_x, const arma::mat & bf_y, const arma::mat & bf_z, arma::vec & tau, a… in calculate_tau_grho_tauw() argument
1592 arma::cx_mat Pvec_z(P*bf_z); in calculate_tau_grho_tauw()
1602 double kinz(std::real(arma::dot(Pvec_z.col(ip),bf_z.col(ip)))); in calculate_tau_grho_tauw()
1610 grho(2,ip)=2.0*std::real(arma::dot(Pvec.col(ip),bf_z.col(ip))); in calculate_tau_grho_tauw()
1629 calculate_tau_grho_tauw(Cocc.rows(bf_ind),bf,bf_x,bf_y,bf_z,t,gr,tw); in eval_tau_overlap()
1655 calculate_tau_grho_tauw(Cocc.rows(bf_ind),bf,bf_x,bf_y,bf_z,t,gr,tw); in eval_tau_overlap_deriv()
1688 increment_mgga_kin<double>(S,ww,bf_x,bf_y,bf_z); in eval_tau_overlap_deriv()
1701 increment_gga<double>(S,gr,bf,bf_x,bf_y,bf_z); in eval_tau_overlap_deriv()
1744 increment_gga<double>(H,gr,bf,bf_x,bf_y,bf_z,screen); in eval_Fxc()
1756 increment_mgga_kin<double>(H,0.5*vt + 2.0*vl,bf_x,bf_y,bf_z,screen); in eval_Fxc()
1764 increment_mgga_kin<double>(H,0.5*vt,bf_x,bf_y,bf_z,screen); in eval_Fxc()
1769 increment_mgga_kin<double>(H,2.0*vl,bf_x,bf_y,bf_z,screen); in eval_Fxc()
1818 …H(bf_potind(j))+=2.0 * (gr(ip,0)*bf_x(j,ip) + gr(ip,1)*bf_y(j,ip) + gr(ip,2)*bf_z(j,ip)) * bf(j,ip… in eval_diag_Fxc()
1833 …)+=(0.5*vt(ip)+2.0*vl(ip))*(bf_x(j,ip)*bf_x(j,ip) + bf_y(j,ip)*bf_y(j,ip) + bf_z(j,ip)*bf_z(j,ip)); in eval_diag_Fxc()
1851 …H(bf_potind(j))+=0.5*vt(ip)*(bf_x(j,ip)*bf_x(j,ip) + bf_y(j,ip)*bf_y(j,ip) + bf_z(j,ip)*bf_z(j,ip)… in eval_diag_Fxc()
1862 …H(bf_potind(j))+=2.0*vl(ip)*(bf_x(j,ip)*bf_x(j,ip) + bf_y(j,ip)*bf_y(j,ip) + bf_z(j,ip)*bf_z(j,ip)… in eval_diag_Fxc()
1926 increment_gga<double>(Ha,gr_a,bf,bf_x,bf_y,bf_z,screen); in eval_Fxc()
1934 increment_gga<double>(Hb,gr_b,bf,bf_x,bf_y,bf_z,screen); in eval_Fxc()
1948 increment_mgga_kin<double>(Ha,0.5*vt_a + 2.0*vl_a,bf_x,bf_y,bf_z,screen); in eval_Fxc()
1958 increment_mgga_kin<double>(Hb,0.5*vt_b + 2.0*vl_b,bf_x,bf_y,bf_z,screen); in eval_Fxc()
1964 increment_mgga_kin<double>(Ha,0.5*vt_a,bf_x,bf_y,bf_z,screen); in eval_Fxc()
1968 increment_mgga_kin<double>(Hb,0.5*vt_b,bf_x,bf_y,bf_z,screen); in eval_Fxc()
1973 increment_mgga_kin<double>(Ha,2.0*vl_a,bf_x,bf_y,bf_z,screen); in eval_Fxc()
1979 increment_mgga_kin<double>(Hb,2.0*vl_b,bf_x,bf_y,bf_z,screen); in eval_Fxc()
2042 …Ha(bf_potind(j))+=2.0 * (gra(ip,0)*bf_x(j,ip) + gra(ip,1)*bf_y(j,ip) + gra(ip,2)*bf_z(j,ip)) * bf(… in eval_diag_Fxc()
2052 …Hb(bf_potind(j))+=2.0 * (grb(ip,0)*bf_x(j,ip) + grb(ip,1)*bf_y(j,ip) + grb(ip,2)*bf_z(j,ip)) * bf(… in eval_diag_Fxc()
2071 …=(0.5*vta(ip)+2.0*vla(ip))*(bf_x(j,ip)*bf_x(j,ip) + bf_y(j,ip)*bf_y(j,ip) + bf_z(j,ip)*bf_z(j,ip)); in eval_diag_Fxc()
2072 …=(0.5*vtb(ip)+2.0*vlb(ip))*(bf_x(j,ip)*bf_x(j,ip) + bf_y(j,ip)*bf_y(j,ip) + bf_z(j,ip)*bf_z(j,ip)); in eval_diag_Fxc()
2095 …Ha(bf_potind(j))+=0.5*vta(ip)*(bf_x(j,ip)*bf_x(j,ip) + bf_y(j,ip)*bf_y(j,ip) + bf_z(j,ip)*bf_z(j,i… in eval_diag_Fxc()
2096 …Hb(bf_potind(j))+=0.5*vtb(ip)*(bf_x(j,ip)*bf_x(j,ip) + bf_y(j,ip)*bf_y(j,ip) + bf_z(j,ip)*bf_z(j,i… in eval_diag_Fxc()
2110 …Ha(bf_potind(j))+=2.0*vla(ip)*(bf_x(j,ip)*bf_x(j,ip) + bf_y(j,ip)*bf_y(j,ip) + bf_z(j,ip)*bf_z(j,i… in eval_diag_Fxc()
2111 …Hb(bf_potind(j))+=2.0*vlb(ip)*(bf_x(j,ip)*bf_x(j,ip) + bf_y(j,ip)*bf_y(j,ip) + bf_z(j,ip)*bf_z(j,i… in eval_diag_Fxc()
2159 gradrhoa(2,ip)+=bf_z(mu,ip)*Pav(mu,ip); in eval_force_u()
2163 gradrhob(2,ip)+=bf_z(mu,ip)*Pbv(mu,ip); in eval_force_u()
2205 Xa(2,ip)+=Pav_x(mu,ip)*bf_z(mu,ip); in eval_force_u()
2209 Xa(5,ip)+=Pav_y(mu,ip)*bf_z(mu,ip); in eval_force_u()
2213 Xa(8,ip)+=Pav_z(mu,ip)*bf_z(mu,ip); in eval_force_u()
2217 Xb(2,ip)+=Pbv_x(mu,ip)*bf_z(mu,ip); in eval_force_u()
2221 Xb(5,ip)+=Pbv_y(mu,ip)*bf_z(mu,ip); in eval_force_u()
2225 Xb(8,ip)+=Pbv_z(mu,ip)*bf_z(mu,ip); in eval_force_u()
2384 gradrho(2,ip)+=bf_z(mu,ip)*Pv(mu,ip); in eval_force_r()
2421 X(2,ip)+=Pv_x(mu,ip)*bf_z(mu,ip); in eval_force_r()
2425 X(5,ip)+=Pv_y(mu,ip)*bf_z(mu,ip); in eval_force_r()
2429 X(8,ip)+=Pv_z(mu,ip)*bf_z(mu,ip); in eval_force_r()
3120 bf_z.zeros(bf_ind.n_elem,grid.size()); in compute_bf()
3129 bf_z.submat(ioff,ip,ioff+gval.n_rows-1,ip)=gval.col(2); in compute_bf()